4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid

C18H17F3O4S — CID 68860339

IUPAC4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid
SMILESCc1cccc(SCCC(Oc2ccc(OC(F)(F)F)cc2)C(=O)O)c1
InChIInChI=1S/C18H17F3O4S/c1-12-3-2-4-15(11-12)26-10-9-16(17(22)23)24-13-5-7-14(8-6-13)25-18(19,20)21/h2-8,11,16H,9-10H2,1H3,(H,22,23)
InChIKeyXWCPFAHEXVIQGJ-UHFFFAOYSA-N
MW386.39 g/mol
LogP4.91
Rot. Bonds8

About 4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid

4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid (PubChem CID 68860339) has the molecular formula C18H17F3O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is 4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid
PubChem CID68860339
Molecular FormulaC18H17F3O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Name4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid
SMILESCc1cccc(SCCC(Oc2ccc(OC(F)(F)F)cc2)C(=O)O)c1
InChIInChI=1S/C18H17F3O4S/c1-12-3-2-4-15(11-12)26-10-9-16(17(22)23)24-13-5-7-14(8-6-13)25-18(19,20)21/h2-8,11,16H,9-10H2,1H3,(H,22,23)
InChIKeyXWCPFAHEXVIQGJ-UHFFFAOYSA-N
XLogP4.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63099476
(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 158990644
4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid
CID 68860074
2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63033091
3-phenyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141107925
1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene
CID 141140640
4-(methylamino)-2-(3-methylphenoxy)butanoic acid
CID 112517898
5-amino-2-(3-methylphenoxy)pentanoic acid
CID 112514325
2-[2-(3-methylphenyl)sulfanylethoxy]ethanol
CID 61244346
2-(3-methylphenoxy)butanoic acid
CID 4778922
(2S)-2-(3-methylphenoxy)butanedioic acid
CID 141249826
1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene
CID 165440790

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid?
The IUPAC name of 4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid (CID 68860339) is 4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid.
What is the SMILES notation for 4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid?
The canonical SMILES for 4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid is Cc1cccc(SCCC(Oc2ccc(OC(F)(F)F)cc2)C(=O)O)c1.
What is the InChIKey of 4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid?
The InChIKey is XWCPFAHEXVIQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4S/c1-12-3-2-4-15(11-12)26-10-9-16(17(22)23)24-13-5-7-14(8-6-13)25-18(19,20)21/h2-8,11,16H,9-10H2,1H3,(H,22,23).
What are the key properties of 4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid?
4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid has a molecular weight of 386.39 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid is sourced from PubChem (CID 68860339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).